[(1S,2S,3S,5S,6S,8R,9S,13R,14S,15R)-6-[[(1R,2S,5S,6R,8R,9S,13R,14S,15R)-13,14-dihydroxy-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-6-yl]methyl]-13,14-dihydroxy-6-(methoxymethyl)-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-3-yl] acetate

C43H58O13 — CID 162667054

IUPAC[(1S,2S,3S,5S,6S,8R,9S,13R,14S,15R)-6-[[(1R,2S,5S,6R,8R,9S,13R,14S,15R)-13,14-dihydroxy-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-6-yl]methyl]-13,14-dihydroxy-6-(methoxymethyl)-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-3-yl] acetate
SMILESCOC[C@@]1(C[C@H]2C(=O)[C@@]34[C@H]5OC6O[C@@]3(O)[C@@H](O)[C@@H]3C(C)(C)CCC[C@]63[C@@H]4CC[C@@H]25)C(=O)[C@@]23[C@H]4OC5O[C@@]2(O)[C@@H](O)[C@@H]2C(C)(C)CCC[C@]52[C@@H]3[C@@H](OC(C)=O)C[C@H]41
InChIInChI=1S/C43H58O13/c1-18(44)52-22-15-21-31-41(24(22)39-14-8-12-36(4,5)26(39)29(47)43(41,50)56-34(39)54-31)32(48)37(21,17-51-6)16-20-19-9-10-23-38-13-7-11-35(2,3)25(38)28(46)42(49)40(23,27(20)45)30(19)53-33(38)55-42/h19-26,28-31,33-34,46-47,49-50H,7-17H2,1-6H3/t19-,20+,21+,22-,23-,24-,25+,26+,28-,29-,30-,31-,33?,34?,37+,38+,39+,40-,41+,42-,43-/m0/s1
InChIKeyYTRANOJFDRYTMW-RCMUKASESA-N
MW782.92 g/mol
LogP2.62
Rot. Bonds5

About [(1S,2S,3S,5S,6S,8R,9S,13R,14S,15R)-6-[[(1R,2S,5S,6R,8R,9S,13R,14S,15R)-13,14-dihydroxy-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-6-yl]methyl]-13,14-dihydroxy-6-(methoxymethyl)-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-3-yl] acetate

[(1S,2S,3S,5S,6S,8R,9S,13R,14S,15R)-6-[[(1R,2S,5S,6R,8R,9S,13R,14S,15R)-13,14-dihydroxy-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-6-yl]methyl]-13,14-dihydroxy-6-(methoxymethyl)-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-3-yl] acetate (PubChem CID 162667054) has the molecular formula C43H58O13 and a molecular weight of 782.92 g/mol. Its IUPAC name is [(1S,2S,3S,5S,6S,8R,9S,13R,14S,15R)-6-[[(1R,2S,5S,6R,8R,9S,13R,14S,15R)-13,14-dihydroxy-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-6-yl]methyl]-13,14-dihydroxy-6-(methoxymethyl)-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-3-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3S,5S,6S,8R,9S,13R,14S,15R)-6-[[(1R,2S,5S,6R,8R,9S,13R,14S,15R)-13,14-dihydroxy-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-6-yl]methyl]-13,14-dihydroxy-6-(methoxymethyl)-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-3-yl] acetate
PubChem CID162667054
Molecular FormulaC43H58O13
Molecular Weight782.92 g/mol
Exact Mass782.39
IUPAC Name[(1S,2S,3S,5S,6S,8R,9S,13R,14S,15R)-6-[[(1R,2S,5S,6R,8R,9S,13R,14S,15R)-13,14-dihydroxy-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-6-yl]methyl]-13,14-dihydroxy-6-(methoxymethyl)-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-3-yl] acetate
SMILESCOC[C@@]1(C[C@H]2C(=O)[C@@]34[C@H]5OC6O[C@@]3(O)[C@@H](O)[C@@H]3C(C)(C)CCC[C@]63[C@@H]4CC[C@@H]25)C(=O)[C@@]23[C@H]4OC5O[C@@]2(O)[C@@H](O)[C@@H]2C(C)(C)CCC[C@]52[C@@H]3[C@@H](OC(C)=O)C[C@H]41
InChIInChI=1S/C43H58O13/c1-18(44)52-22-15-21-31-41(24(22)39-14-8-12-36(4,5)26(39)29(47)43(41,50)56-34(39)54-31)32(48)37(21,17-51-6)16-20-19-9-10-23-38-13-7-11-35(2,3)25(38)28(46)42(49)40(23,27(20)45)30(19)53-33(38)55-42/h19-26,28-31,33-34,46-47,49-50H,7-17H2,1-6H3/t19-,20+,21+,22-,23-,24-,25+,26+,28-,29-,30-,31-,33?,34?,37+,38+,39+,40-,41+,42-,43-/m0/s1
InChIKeyYTRANOJFDRYTMW-RCMUKASESA-N
XLogP2.62
TPSA187.51 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.92
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze [(1S,2S,3S,5S,6S,8R,9S,13R,14S,15R)-6-[[(1R,2S,5S,6R,8R,9S,13R,14S,15R)-13,14-dihydroxy-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-6-yl]methyl]-13,14-dihydroxy-6-(methoxymethyl)-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,5S,6S,8R,9S,13R,14S,15R)-6-[[(1R,2S,5S,6R,8R,9S,13R,14S,15R)-13,14-dihydroxy-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-6-yl]methyl]-13,14-dihydroxy-6-(methoxymethyl)-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-3-yl] acetate?
The IUPAC name of [(1S,2S,3S,5S,6S,8R,9S,13R,14S,15R)-6-[[(1R,2S,5S,6R,8R,9S,13R,14S,15R)-13,14-dihydroxy-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-6-yl]methyl]-13,14-dihydroxy-6-(methoxymethyl)-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-3-yl] acetate (CID 162667054) is [(1S,2S,3S,5S,6S,8R,9S,13R,14S,15R)-6-[[(1R,2S,5S,6R,8R,9S,13R,14S,15R)-13,14-dihydroxy-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-6-yl]methyl]-13,14-dihydroxy-6-(methoxymethyl)-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-3-yl] acetate.
What is the SMILES notation for [(1S,2S,3S,5S,6S,8R,9S,13R,14S,15R)-6-[[(1R,2S,5S,6R,8R,9S,13R,14S,15R)-13,14-dihydroxy-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-6-yl]methyl]-13,14-dihydroxy-6-(methoxymethyl)-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-3-yl] acetate?
The canonical SMILES for [(1S,2S,3S,5S,6S,8R,9S,13R,14S,15R)-6-[[(1R,2S,5S,6R,8R,9S,13R,14S,15R)-13,14-dihydroxy-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-6-yl]methyl]-13,14-dihydroxy-6-(methoxymethyl)-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-3-yl] acetate is COC[C@@]1(C[C@H]2C(=O)[C@@]34[C@H]5OC6O[C@@]3(O)[C@@H](O)[C@@H]3C(C)(C)CCC[C@]63[C@@H]4CC[C@@H]25)C(=O)[C@@]23[C@H]4OC5O[C@@]2(O)[C@@H](O)[C@@H]2C(C)(C)CCC[C@]52[C@@H]3[C@@H](OC(C)=O)C[C@H]41.
What is the InChIKey of [(1S,2S,3S,5S,6S,8R,9S,13R,14S,15R)-6-[[(1R,2S,5S,6R,8R,9S,13R,14S,15R)-13,14-dihydroxy-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-6-yl]methyl]-13,14-dihydroxy-6-(methoxymethyl)-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-3-yl] acetate?
The InChIKey is YTRANOJFDRYTMW-RCMUKASESA-N. The full InChI is InChI=1S/C43H58O13/c1-18(44)52-22-15-21-31-41(24(22)39-14-8-12-36(4,5)26(39)29(47)43(41,50)56-34(39)54-31)32(48)37(21,17-51-6)16-20-19-9-10-23-38-13-7-11-35(2,3)25(38)28(46)42(49)40(23,27(20)45)30(19)53-33(38)55-42/h19-26,28-31,33-34,46-47,49-50H,7-17H2,1-6H3/t19-,20+,21+,22-,23-,24-,25+,26+,28-,29-,30-,31-,33?,34?,37+,38+,39+,40-,41+,42-,43-/m0/s1.
What are the key properties of [(1S,2S,3S,5S,6S,8R,9S,13R,14S,15R)-6-[[(1R,2S,5S,6R,8R,9S,13R,14S,15R)-13,14-dihydroxy-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-6-yl]methyl]-13,14-dihydroxy-6-(methoxymethyl)-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-3-yl] acetate?
[(1S,2S,3S,5S,6S,8R,9S,13R,14S,15R)-6-[[(1R,2S,5S,6R,8R,9S,13R,14S,15R)-13,14-dihydroxy-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-6-yl]methyl]-13,14-dihydroxy-6-(methoxymethyl)-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-3-yl] acetate has a molecular weight of 782.92 g/mol, XLogP of 2.62, 5 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,5S,6S,8R,9S,13R,14S,15R)-6-[[(1R,2S,5S,6R,8R,9S,13R,14S,15R)-13,14-dihydroxy-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-6-yl]methyl]-13,14-dihydroxy-6-(methoxymethyl)-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-3-yl] acetate is sourced from PubChem (CID 162667054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).